!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Mon Mar 9 15:41:27 2026. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file Sn2-ts.inp... * Info * @jobs * Info * task: optimize * Info * @end * Info * @method_settings * Info * xcfun: b3lyp * Info * basis: def2-svp * Info * dispersion: yes * Info * @end * Info * @optimize * Info * transition: yes * Info * @end Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z Br 0.292200000000 -0.530000000000 1.963200000000 C -0.008300000000 0.499000000000 -0.034800000000 Cl -0.287800000000 1.434300000000 -1.858300000000 H -0.837800000000 -0.206400000000 -0.209300000000 H 1.024200000000 0.201900000000 -0.282100000000 H -0.188900000000 1.427600000000 0.531600000000 Molecular charge : -1 Spin multiplicity : 1 Number of atoms : 6 Number of alpha electrons : 31 Number of beta electrons : 31 * Info * Reading basis set from file: /home/linares/miniconda3/envs/vlx-github/lib/python3.12/site-packages/veloxchem/basis/DEF2-SVP Molecular Basis (Atomic Basis) ================================ Basis: DEF2-SVP Atom Contracted GTOs Primitive GTOs BR (5S,4P,3D) (14S,10P,6D) C (3S,2P,1D) (7S,4P,1D) CL (4S,3P,1D) (10S,7P,1D) H (2S,1P) (4S,1P) Contracted Basis Functions : 79 Primitive Basis Functions : 155 Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Restricted Kohn-Sham Initial Guess Model : Superposition of Atomic Densities Convergence Accelerator : Two Level Direct Inversion of Iterative Subspace Max. Number of Iterations : 50 Max. Number of Error Vectors : 10 Convergence Threshold : 1.0e-06 ERI Screening Threshold : 1.0e-12 Linear Dependence Threshold : 1.0e-06 Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Dispersion Correction : D4 * Info * Nuclear repulsion energy: 190.9620849054 a.u. * Info * Using the B3LYP functional. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) * Info * Using the Libxc library (v6.2.2). S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) * Info * Using the following algorithm for XC numerical integration. J. Kussmann, H. Laqua and C. Ochsenfeld, J. Chem. Theory Comput. 2021, 17, 1512-1521 * Info * Molecular grid with 92701 points generated in 0.05 sec. * Info * Using the D4 dispersion correction. E. Caldeweyher, C. Bannwarth, S. Grimme, J. Chem. Phys., 2017, 147, 034112. E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth, S. Grimme, J. Chem Phys, 2019, 150, 154122. * Info * Overlap matrix computed in 0.00 sec. * Info * Kinetic energy matrix computed in 0.00 sec. * Info * Nuclear potential matrix computed in 0.00 sec. * Info * Orthogonalization matrix computed in 0.00 sec. * Info * Starting Reduced Basis SCF calculation... * Info * ...done. SCF energy in reduced basis set: -3071.019263099483 a.u. Time: 0.53 sec. * Info * Overlap matrix computed in 0.00 sec. * Info * Kinetic energy matrix computed in 0.00 sec. * Info * Nuclear potential matrix computed in 0.00 sec. * Info * Orthogonalization matrix computed in 0.01 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -3073.848997428549 0.0000000000 0.32579307 0.02555560 0.00000000 2 -3073.847942962544 0.0010544660 0.31230622 0.02770138 0.20627379 3 -3073.861078709581 -0.0131357470 0.03640155 0.00267872 0.11400328 4 -3073.861241585552 -0.0001628760 0.00455860 0.00026543 0.01317490 5 -3073.861243490928 -0.0000019054 0.00246676 0.00011979 0.00362481 6 -3073.861244445004 -0.0000009541 0.00050950 0.00003014 0.00169827 7 -3073.861244477357 -0.0000000324 0.00005260 0.00000334 0.00024772 8 -3073.861244477750 -0.0000000004 0.00000791 0.00000047 0.00003543 9 -3073.861244477755 -0.0000000000 0.00000184 0.00000011 0.00000387 10 -3073.861244477755 0.0000000000 0.00000022 0.00000002 0.00000133 * Info * Checkpoint written to file: Sn2-ts_scf.h5 * Info * SCF results written to file: Sn2-ts.h5 *** SCF converged in 10 iterations. Time: 2.17 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -3073.8612444778 a.u. Electronic Energy : -3264.8165280368 a.u. Nuclear Repulsion Energy : 190.9620849054 a.u. D4 Dispersion Correction : -0.0068013463 a.u. ------------------------------------ Gradient Norm : 0.0000002167 a.u. Ground State Information ------------------------ Charge of Molecule : -1.0 Multiplicity (2S+1) : 1 Magnetic Quantum Number (M_S) : 0.0 Spin Restricted Orbitals ------------------------ Molecular Orbital No. 27: -------------------------- Occupation: 2.000 Energy: -0.07573 a.u. ( 1 Br 4p+1: -0.20) ( 3 Cl 1p+1: 0.26) ( 3 Cl 2p+1: 0.43) ( 3 Cl 3p+1: 0.64) Molecular Orbital No. 28: -------------------------- Occupation: 2.000 Energy: -0.07573 a.u. ( 1 Br 4p-1: -0.18) ( 3 Cl 1p-1: 0.23) ( 3 Cl 2p-1: 0.38) ( 3 Cl 2p0 : 0.20) ( 3 Cl 3p-1: 0.58) ( 3 Cl 3p0 : 0.30) Molecular Orbital No. 29: -------------------------- Occupation: 2.000 Energy: -0.04752 a.u. ( 1 Br 2p+1: -0.22) ( 1 Br 2p-1: 0.20) ( 1 Br 3p+1: 0.32) ( 1 Br 3p-1: -0.29) ( 1 Br 3p0 : -0.20) ( 1 Br 4p+1: 0.42) ( 1 Br 4p-1: -0.38) ( 1 Br 4p0 : -0.26) Molecular Orbital No. 30: -------------------------- Occupation: 2.000 Energy: -0.04750 a.u. ( 1 Br 2p+1: 0.24) ( 1 Br 2p-1: 0.21) ( 1 Br 3p+1: -0.35) ( 1 Br 3p-1: -0.31) ( 1 Br 4p+1: -0.45) ( 1 Br 4p-1: -0.40) Molecular Orbital No. 31: -------------------------- Occupation: 2.000 Energy: -0.02938 a.u. ( 1 Br 2p0 : 0.25) ( 1 Br 3p-1: 0.19) ( 1 Br 3p0 : -0.37) ( 1 Br 4p-1: 0.24) ( 1 Br 4p0 : -0.48) ( 3 Cl 2p0 : 0.25) ( 3 Cl 3p-1: -0.20) ( 3 Cl 3p0 : 0.39) Molecular Orbital No. 32: -------------------------- Occupation: 0.000 Energy: 0.21524 a.u. ( 1 Br 5s : -0.22) ( 1 Br 4p-1: -0.21) ( 1 Br 4p0 : 0.40) ( 2 C 3s : 1.70) ( 2 C 1p-1: -0.21) ( 2 C 1p0 : 0.41) ( 2 C 2p-1: -0.27) ( 2 C 2p0 : 0.53) ( 3 Cl 3s : 0.21) ( 3 Cl 3p-1: -0.16) ( 3 Cl 3p0 : 0.32) ( 4 H 2s : -0.78) ( 5 H 2s : -0.78) ( 6 H 2s : -0.78) Molecular Orbital No. 33: -------------------------- Occupation: 0.000 Energy: 0.22318 a.u. ( 1 Br 4s : -0.27) ( 1 Br 4p0 : 0.25) ( 2 C 2s : -0.18) ( 2 C 3s : -2.08) ( 2 C 1p-1: -0.18) ( 2 C 1p0 : 0.35) ( 2 C 2p-1: -0.19) ( 2 C 2p0 : 0.36) ( 3 Cl 4s : 0.27) ( 3 Cl 3p-1: -0.21) ( 3 Cl 3p0 : 0.40) ( 4 H 2s : 0.93) ( 5 H 2s : 0.93) ( 6 H 2s : 0.93) Molecular Orbital No. 34: -------------------------- Occupation: 0.000 Energy: 0.29113 a.u. ( 2 C 1p+1: -0.24) ( 2 C 1p-1: 0.23) ( 2 C 1p0 : 0.15) ( 2 C 2p+1: -0.86) ( 2 C 2p-1: 0.82) ( 2 C 2p0 : 0.55) ( 5 H 2s : 1.72) ( 6 H 2s : -1.67) Molecular Orbital No. 35: -------------------------- Occupation: 0.000 Energy: 0.29125 a.u. ( 2 C 1p+1: -0.27) ( 2 C 1p-1: -0.23) ( 2 C 2p+1: -0.98) ( 2 C 2p-1: -0.83) ( 2 C 2p0 : -0.28) ( 4 H 2s : -1.95) ( 5 H 2s : 0.93) ( 6 H 2s : 1.02) Molecular Orbital No. 36: -------------------------- Occupation: 0.000 Energy: 0.55473 a.u. ( 1 Br 3s : 0.58) ( 1 Br 4s : -2.09) ( 1 Br 5s : 2.12) ( 1 Br 3p0 : -0.15) ( 2 C 2s : 0.31) ( 2 C 3s : -0.34) ( 2 C 2p0 : -0.20) ( 3 Cl 3s : 0.16) ( 3 Cl 4s : -0.18) Ground State Dipole Moment ---------------------------- *** Warning: Molecule has non-zero charge. Dipole moment will be dependent on the choice of origin. Center of nuclear charge is chosen as the origin. X : 0.084363 a.u. 0.214428 Debye Y : -0.278300 a.u. -0.707368 Debye Z : 0.543982 a.u. 1.382665 Debye Total : 0.616835 a.u. 1.567837 Debye Optimization Driver Setup =========================== Coordinate System : TRIC Constraints : No Max. Number of Steps : 300 Transition State : Yes IRC : No Hessian : first * Info * Using geomeTRIC for geometry optimization. L.-P. Wang and C.C. Song, J. Chem. Phys. 2016, 144, 214108 SCF Hessian Driver Setup ========================== Hessian Type : Analytical * Info * Computing analytical Hessian... Reference: P. Deglmann, F. Furche, R. Ahlrichs, Chem. Phys. Lett. 2002, 362, 511-518. * Info * Using the B3LYP functional. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) * Info * Using the Libxc library (v6.2.2). S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) * Info * Using the following algorithm for XC numerical integration. J. Kussmann, H. Laqua and C. Ochsenfeld, J. Chem. Theory Comput. 2021, 17, 1512-1521 * Info * CPHF/CPKS integral derivatives computed in 3.63 sec. * Info * CPHF/CPKS right-hand side computed in 3.05 sec. Coupled-Perturbed Kohn-Sham Solver Setup ------------------------------------------ Solver Type : Iterative Subspace Algorithm Max. Number of Iterations : 150 Convergence Threshold : 1.0e-04 Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 * Info * 15 trial vectors in reduced space *** Iteration: 1 * Residuals (Max,Min): 3.55e-01 and 8.46e-02 * Info * 30 trial vectors in reduced space *** Iteration: 2 * Residuals (Max,Min): 5.18e-02 and 1.39e-02 * Info * 45 trial vectors in reduced space *** Iteration: 3 * Residuals (Max,Min): 1.33e-02 and 1.97e-03 * Info * 57 trial vectors in reduced space *** Iteration: 4 * Residuals (Max,Min): 1.21e-03 and 2.25e-04 * Info * 69 trial vectors in reduced space *** Iteration: 5 * Residuals (Max,Min): 7.66e-05 and 1.90e-05 * Info * Checkpoint written to file: Sn2-ts_orbrsp.h5 * Info * Time spent in writing checkpoint file: 0.00 sec *** Coupled-Perturbed Kohn-Sham converged in 5 iterations. Time: 18.08 sec * Info * First order derivative contributions to the Hessian computed in 0.00 sec. * Info * Second order derivative contributions to the Hessian computed in 22.18 sec. *** Time spent in Hessian calculation: 40.27 sec *** * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z Br 0.292200000000 -0.530000000000 1.963200000000 C -0.008300000000 0.499000000000 -0.034800000000 Cl -0.287800000000 1.434300000000 -1.858300000000 H -0.837800000000 -0.206400000000 -0.209300000000 H 1.024200000000 0.201900000000 -0.282100000000 H -0.188900000000 1.427600000000 0.531600000000 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z Br -0.007250965442 0.024507781968 -0.047730238480 C 0.002065542568 -0.006164455396 0.012184509012 Cl 0.005015791086 -0.017156021453 0.033339753224 H -0.012452423305 -0.010623315733 -0.002589289101 H 0.015272313677 -0.004387814665 -0.003582648877 H -0.002635095559 0.013785695331 0.008431922755 *** Time spent in gradient calculation: 1.38 sec *** * Info * Energy : -3073.8612444778 a.u. * Info * Gradient : 2.989197e-02 a.u. (RMS) * Info * 5.414225e-02 a.u. (Max) * Info * Time : 1.67 sec * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z Br 0.294108344495 -0.536166327958 1.975024740189 C -0.007076975453 0.494755274701 -0.026615003371 Cl -0.289876360968 1.441400515398 -1.872003817332 H -0.835106656315 -0.202334488787 -0.211561958379 H 1.019918289585 0.204336599620 -0.284023963506 H -0.188684116967 1.425518004984 0.526786068057 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z Br -0.006670246961 0.022534241153 -0.043886687458 C 0.001965420939 -0.005965165054 0.011757192268 Cl 0.004623260523 -0.015827219889 0.030747053256 H -0.010248398391 -0.008656898840 -0.002279766417 H 0.012525597676 -0.003534569654 -0.003081544273 H -0.002181213466 0.011411718222 0.006794826385 *** Time spent in gradient calculation: 1.57 sec *** * Info * Energy : -3073.8637585086 a.u. * Info * Gradient : 2.713689e-02 a.u. (RMS) * Info * 4.978278e-02 a.u. (Max) * Info * Time : 3.63 sec * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z Br 0.296366275601 -0.543579809873 1.989976010187 C -0.005768193491 0.490213292908 -0.017342344939 Cl -0.293132025314 1.452819457978 -1.893674453596 H -0.831863686342 -0.196325398140 -0.216854378760 H 1.014082310388 0.208206324277 -0.288830559083 H -0.188853093293 1.424431927414 0.518613004192 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z Br -0.005878530130 0.019846768049 -0.038659786117 C 0.001756923367 -0.005410490418 0.010872801291 Cl 0.004092492564 -0.014033243570 0.027248063362 H -0.007448301632 -0.006295431031 -0.001847601452 H 0.009096186909 -0.002573116434 -0.002411837739 H -0.001608687236 0.008433719849 0.004837562919 *** Time spent in gradient calculation: 1.48 sec *** * Info * Energy : -3073.8668745429 a.u. * Info * Gradient : 2.352504e-02 a.u. (RMS) * Info * 4.385237e-02 a.u. (Max) * Info * Time : 3.76 sec * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z Br 0.300131005225 -0.555146017145 2.011952451747 C -0.003790148818 0.483733294027 -0.004263333884 Cl -0.297717593785 1.468974713692 -1.923607259080 H -0.827966053299 -0.189912844660 -0.223710629174 H 1.007534956612 0.212208098222 -0.295234944964 H -0.189041669792 1.423572832472 0.509243743178 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z Br -0.004828547856 0.016273471134 -0.031695934531 C 0.001401640410 -0.004328141641 0.009276455125 Cl 0.003399390760 -0.011676179271 0.022641544071 H -0.004344535082 -0.003822765783 -0.001343674028 H 0.005353984703 -0.001637312749 -0.001651705007 H -0.000980163373 0.005173643874 0.002788151049 *** Time spent in gradient calculation: 1.48 sec *** * Info * Energy : -3073.8705242743 a.u. * Info * Gradient : 1.899527e-02 a.u. (RMS) * Info * 3.595515e-02 a.u. (Max) * Info * Time : 3.87 sec * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z Br 0.305575214864 -0.571204657416 2.044274211287 C -0.001193388238 0.475371502710 0.013170076945 Cl -0.304304511386 1.491780880223 -1.966422289687 H -0.824303648249 -0.183058381794 -0.232635099572 H 1.000877800331 0.216724532452 -0.303836256418 H -0.189669123805 1.424436263875 0.498207106657 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z Br -0.003473931597 0.011659620038 -0.022722490778 C 0.000890964431 -0.002638294331 0.006842142992 Cl 0.002509875565 -0.008639813787 0.016732867597 H -0.001534844238 -0.001729007050 -0.000902590184 H 0.002019695822 -0.000921536514 -0.000986300987 H -0.000421057659 0.002266727423 0.001029058125 *** Time spent in gradient calculation: 1.44 sec *** * Info * Energy : -3073.8744828297 a.u. * Info * Gradient : 1.352939e-02 a.u. (RMS) * Info * 2.577453e-02 a.u. (Max) * Info * Time : 3.56 sec * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z Br 0.319058715625 -0.608657796417 2.090832721517 C -0.000275680457 0.473441688069 0.006328489563 Cl -0.311864799042 1.515438188383 -2.008926478448 H -0.826024732827 -0.180389357897 -0.232505533966 H 1.002455397329 0.220775190185 -0.305425660503 H -0.187542149723 1.417002363578 0.497161392946 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z Br -0.002174723637 0.007259499944 -0.014060352987 C 0.001129273348 -0.003794288038 0.006441381181 Cl 0.001325419010 -0.004590682117 0.008802292628 H -0.000577696218 0.000273817871 -0.000401204465 H 0.000376203623 0.000483154471 -0.000404092949 H -0.000086941632 0.000382674188 -0.000412431780 *** Time spent in gradient calculation: 1.42 sec *** * Info * Energy : -3073.8782435594 a.u. * Info * Gradient : 8.306925e-03 a.u. (RMS) * Info * 1.597258e-02 a.u. (Max) * Info * Time : 3.57 sec * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z Br 0.342537270711 -0.651623920478 2.106052727290 C 0.008114870837 0.455282428481 0.027080205313 Cl -0.326280306910 1.554087827533 -2.049812321086 H -0.816467401711 -0.184588926900 -0.253336472380 H 0.999330726917 0.216873566117 -0.331503380075 H -0.183466515900 1.412122074340 0.492226453918 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z Br -0.001038314885 0.003401528143 -0.006517608504 C 0.000421776829 -0.000851263109 0.004043051448 Cl 0.000782328891 -0.002668790997 0.004963840994 H 0.000324726183 -0.000280715335 -0.001097909611 H -0.000297616584 -0.000425540069 -0.001023207666 H -0.000205560158 0.000835465174 -0.000388505738 *** Time spent in gradient calculation: 1.39 sec *** * Info * Energy : -3073.8795015968 a.u. * Info * Gradient : 4.249474e-03 a.u. (RMS) * Info * 7.424804e-03 a.u. (Max) * Info * Time : 3.55 sec * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z Br 0.185499995890 -0.481847452496 2.251873759850 C -0.036218942951 0.509743468420 0.041565678783 Cl -0.269883825110 1.500053841559 -2.127075500247 H -0.862333568582 -0.137012336598 -0.218557171656 H 0.972228272488 0.240226217767 -0.241275608702 H -0.230951821162 1.488474583427 0.455614964804 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z Br -0.000458099306 0.001508099480 -0.002923243471 C 0.000313470913 -0.002313490406 0.004454994789 Cl -0.000028810792 -0.000140001423 0.000456194884 H -0.000333272665 0.000342841284 -0.000615990107 H 0.000406583498 0.000549082704 -0.000785133570 H 0.000104440010 0.000037486816 -0.000566347589 *** Time spent in gradient calculation: 1.43 sec *** * Info * Energy : -3073.8802461963 a.u. * Info * Gradient : 2.535743e-03 a.u. (RMS) * Info * 5.029660e-03 a.u. (Max) * Info * Time : 3.63 sec * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z Br 0.222441986205 -0.501837434010 2.227888278493 C -0.023261735608 0.489937020731 0.075016156740 Cl -0.284979409415 1.524295110597 -2.160319698992 H -0.849218368150 -0.136053127429 -0.232495045641 H 0.972051213825 0.243985458410 -0.267777960226 H -0.223823407784 1.485202016548 0.446651604679 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z Br -0.000025788868 -0.000074278979 0.000335968712 C 0.000067625500 0.000271320785 0.000152203101 Cl 0.000061160907 -0.000356864126 0.000792095741 H 0.000549829468 0.000229034438 -0.000473387221 H -0.000659954113 0.000008915217 -0.000472049903 H 0.000004070514 -0.000073446862 -0.000361516292 *** Time spent in gradient calculation: 1.46 sec *** * Info * Energy : -3073.8800404814 a.u. * Info * Gradient : 6.261442e-04 a.u. (RMS) * Info * 8.709238e-04 a.u. (Max) * Info * Time : 3.44 sec * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z Br 0.227358854317 -0.504992708454 2.222965645469 C -0.022831038662 0.490639583639 0.069570220735 Cl -0.285972890709 1.525281928490 -2.166477738226 H -0.853625583254 -0.134295962612 -0.228735349578 H 0.976530270915 0.248195557805 -0.265490831556 H -0.223032125139 1.484161766004 0.447595355028 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z Br -0.000027503067 0.000031129364 -0.000012726944 C 0.000219764359 -0.000755452906 -0.000310657182 Cl 0.000011111542 -0.000117039859 0.000229389537 H -0.000393855560 0.000316588045 0.000074403348 H 0.000216667351 0.000443505201 0.000063104976 H -0.000029685943 0.000084752341 -0.000069606474 *** Time spent in gradient calculation: 1.49 sec *** * Info * Energy : -3073.8800505651 a.u. * Info * Gradient : 4.664156e-04 a.u. (RMS) * Info * 8.458802e-04 a.u. (Max) * Info * Time : 3.50 sec * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z Br 0.227117019416 -0.506085223005 2.222043216226 C -0.023277748926 0.491126224054 0.070791202558 Cl -0.285836377934 1.528750505172 -2.167235396873 H -0.852174101603 -0.134894972613 -0.230483693807 H 0.974779756238 0.246729656503 -0.266729608673 H -0.223462672833 1.484965890782 0.447700812171 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z Br -0.000000677813 -0.000040856936 0.000107815274 C 0.000059019374 -0.000152872528 -0.000181930267 Cl 0.000013112875 -0.000096826568 0.000198941734 H -0.000104102757 0.000106417024 -0.000044127844 H 0.000045591055 0.000134852214 -0.000043159689 H -0.000016329978 0.000053713027 -0.000064404066 *** Time spent in gradient calculation: 1.38 sec *** * Info * Energy : -3073.8800547661 a.u. * Info * Gradient : 1.712241e-04 a.u. (RMS) * Info * 2.448508e-04 a.u. (Max) * Info * Time : 3.25 sec * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z Br 0.228871147633 -0.506517541390 2.219698836539 C -0.023513687775 0.493389548280 0.068828091976 Cl -0.286408882793 1.533036133427 -2.168433243996 H -0.851685449940 -0.133927789287 -0.231654125137 H 0.974286965668 0.247745290862 -0.268404779819 H -0.223491001107 1.486414957157 0.447755920209 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z Br 0.000009427575 -0.000035150122 0.000065369634 C -0.000005793817 0.000060566734 -0.000077631822 Cl 0.000006462965 -0.000032878200 0.000066323810 H 0.000003218318 0.000004222625 -0.000031838405 H -0.000011196719 -0.000002651720 -0.000022179263 H -0.000005348432 0.000010384280 -0.000026122608 *** Time spent in gradient calculation: 1.36 sec *** * Info * Energy : -3073.8800553077 a.u. * Info * Gradient : 6.236026e-05 a.u. (RMS) * Info * 9.863365e-05 a.u. (Max) * Info * Time : 3.13 sec * Info * Geometry optimization completed. Final Geometry (Angstroms) ============================ Atom Coordinate X Coordinate Y Coordinate Z Br 0.228871147633 -0.506517541390 2.219698836539 C -0.023513687775 0.493389548280 0.068828091976 Cl -0.286408882793 1.533036133427 -2.168433243996 H -0.851685449940 -0.133927789287 -0.231654125137 H 0.974286965668 0.247745290862 -0.268404779819 H -0.223491001107 1.486414957157 0.447755920209 Summary of Geometry Optimization ================================== Opt.Step Energy (a.u.) Energy Change (a.u.) Displacement (RMS, Max) ------------------------------------------------------------------------------------- 0 -3073.861244477755 0.000000000000 0.000e+00 0.000e+00 1 -3073.863758508615 -0.002514030860 9.946e-03 1.509e-02 2 -3073.866874542864 -0.003116034249 1.393e-02 2.172e-02 3 -3073.870524274344 -0.003649731480 1.939e-02 3.113e-02 4 -3073.874482829702 -0.003958555357 2.712e-02 4.493e-02 5 -3073.878243559370 -0.003760729668 3.195e-02 5.922e-02 6 -3073.879501596802 -0.001258037432 3.076e-02 5.074e-02 7 -3073.880246196257 -0.000744599455 2.372e-02 4.117e-02 8 -3073.880040481430 0.000205714827 2.474e-02 4.908e-02 9 -3073.880050565075 -0.000010083645 5.290e-03 7.342e-03 10 -3073.880054766060 -0.000004200986 1.748e-03 2.422e-03 11 -3073.880055307661 -0.000000541601 9.383e-04 1.174e-03 Statistical Deviation between Optimized Geometry and Initial Geometry ========================================= Internal Coord. RMS deviation Max. deviation ----------------------------------------------------------- Bonds 0.193 Angstrom 0.413 Angstrom Angles 6.139 degree 7.966 degree *** Time spent in Optimization Driver: 81.31 sec * Info * Optimization results written to file: Sn2-ts.h5 !========================================================================================================================! ! VeloxChem execution completed at Mon Mar 9 15:42:51 2026. ! !========================================================================================================================! ! Total execution time is 84.08 sec. ! !========================================================================================================================! ! Rinkevicius, Z.; Li, X.; Vahtras, O.; Ahmadzadeh, K.; Brand, M.; Ringholm, M.; ! ! List, N. H.; Scheurer, M.; Scott, M.; Dreuw, A.; Norman, P. ! ! VeloxChem: A Python-driven Density-functional Theory Program for Spectroscopy ! ! Simulations in High-performance Computing Environments. ! ! WIREs Comput Mol Sci 2020, 10 (5), e1457. ! !========================================================================================================================!